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Search term: 111851-98-0 (Found by approved synonym)
ChemSpider 2D Image | 1-ethylimidazole-2-carbaldehyde | C6H8N2O

1-ethylimidazole-2-carbaldehyde

  • Molecular FormulaC6H8N2O
  • Average mass124.141 Da
  • Monoisotopic mass124.063660 Da
  • ChemSpider ID9237530

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

111851-98-0 [RN]
1-Ethyl-1H-imidazol-2-carbaldehyd [German] [ACD/IUPAC Name]
1-Ethyl-1H-imidazole-2-carbaldehyde [ACD/IUPAC Name]
1-Éthyl-1H-imidazole-2-carbaldéhyde [French] [ACD/IUPAC Name]
1-ethylimidazole-2-carbaldehyde
1H-Imidazole-2-carboxaldehyde, 1-ethyl- [ACD/Index Name]
[111851-98-0] [RN]
1-ethyl-1H-imidazole-2-carbaldehyde|1H-imidazole-2-carboxaldehyde, 1-ethyl-
1-Ethyl-1H-Imidazole-2-Carboxaldehyde
1-Ethyl-1H-Imidazole-2-Carboxaldehyde (en)
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD07380875 [DBID]
CCRIS 4693 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 257.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.5±3.0 kJ/mol
    Flash Point: 109.4±22.6 °C
    Index of Refraction: 1.542
    Molar Refractivity: 35.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.76
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.68
    Polar Surface Area: 35 Å2
    Polarizability: 14.0±0.5 10-24cm3
    Surface Tension: 40.5±7.0 dyne/cm
    Molar Volume: 112.3±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  276.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00284  (Modified Grain method)
    Subcooled liquid VP: 0.00674 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.954e+004
       log Kow used: 0.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95586 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.374E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.81  (KowWin est)
  Log Kaw used:  -4.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.775
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9731
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9471  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8653  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8205
   Biowin6 (MITI Non-Linear Model):   0.9149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7142
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.899 Pa (0.00674 mm Hg)
  Log Koa (Koawin est  ): 5.775
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34E-006 
       Octanol/air (Koa) model:  1.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000121 
       Mackay model           :  0.000267 
       Octanol/air (Koa) model:  1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.2394 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.542 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000194 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.134
      Log Koc:  0.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.81 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2463  hours   (102.6 days)
    Half-Life from Model Lake : 2.696E+004  hours   (1123 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.817           7.08         1000       
   Water     44.1            360          1000       
   Soil      55              720          1000       
   Sediment  0.0855          3.24e+003    0          
     Persistence Time: 370 hr

    Click to predict properties on the Chemicalize site


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